2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

C21H28N4O3 — CID 92984569

IUPAC2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)NC[C@H]4CCCO4)co3)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-16-4-6-17(7-5-16)25-10-8-24(9-11-25)14-20-23-19(15-28-20)21(26)22-13-18-3-2-12-27-18/h4-7,15,18H,2-3,8-14H2,1H3,(H,22,26)/t18-/m1/s1
InChIKeyWXYPEFVLGHWVJY-GOSISDBHSA-N
MW384.48 g/mol
LogP2.21
Rot. Bonds6

About 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92984569) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID92984569
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(N2CCN(Cc3nc(C(=O)NC[C@H]4CCCO4)co3)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-16-4-6-17(7-5-16)25-10-8-24(9-11-25)14-20-23-19(15-28-20)21(26)22-13-18-3-2-12-27-18/h4-7,15,18H,2-3,8-14H2,1H3,(H,22,26)/t18-/m1/s1
InChIKeyWXYPEFVLGHWVJY-GOSISDBHSA-N
XLogP2.21
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 92984569) is 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(N2CCN(Cc3nc(C(=O)NC[C@H]4CCCO4)co3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WXYPEFVLGHWVJY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-16-4-6-17(7-5-16)25-10-8-24(9-11-25)14-20-23-19(15-28-20)21(26)22-13-18-3-2-12-27-18/h4-7,15,18H,2-3,8-14H2,1H3,(H,22,26)/t18-/m1/s1.
What are the key properties of 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide?
2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92984569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).